ChemSpider 2D Image | 1-Methyl-4-(1-phenyl-2,3-dihydro-1H-inden-2-yl)piperidine | C21H25N

1-Methyl-4-(1-phenyl-2,3-dihydro-1H-inden-2-yl)piperidine

  • Molecular FormulaC21H25N
  • Average mass291.430 Da
  • Monoisotopic mass291.198700 Da
  • ChemSpider ID181989

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Methyl-4-(1-phenyl-2,3-dihydro-1H-inden-2-yl)piperidin [German] [ACD/IUPAC Name]
1-Methyl-4-(1-phenyl-2,3-dihydro-1H-inden-2-yl)piperidine [ACD/IUPAC Name]
1-Méthyl-4-(1-phényl-2,3-dihydro-1H-indén-2-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(2,3-dihydro-1-phenyl-1H-inden-2-yl)-1-methyl- [ACD/Index Name]
1-Methyl-4-(1-phenyl-2-indanyl)piperdine
1-METHYL-4-(1-PHENYLINDAN-2-YL)PIPERIDINE
1-Phenyl-2-(1-methyl-4-piperidyl)indane
20845-58-3 [RN]
5-20-08-00343 [Beilstein]
5467-44-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1651722 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 406.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 178.1±25.6 °C
Index of Refraction: 1.589
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 15.02
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 48.40
ACD/KOC (pH 7.4): 144.83
Polar Surface Area: 3 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 273.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.84
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29815 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6410
   Biowin2 (Non-Linear Model)     :   0.4015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.0071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5633
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.00899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0983 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+006
      Log Koc:  6.007 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.532 (BCF = 3403)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4739  hours   (197.4 days)
    Half-Life from Model Lake : 5.184E+004  hours   (2160 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.53  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0351          2.33         1000       
   Water     5.37            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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